RefMet Compound Details

RefMet IDRM0135920
MW structure37150 (View MW Metabolite Database details)
RefMet nameN-Acetylneuraminic acid   Species distribution   Sample source distribution
Systematic name(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@H](C[C@](C(=O)O)(O)O[C@H]1[C@@H]([C@@H](CO)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass309.105984 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC11H19NO9View other entries in RefMet with this formula
InChIInChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,
7+,8+,9+,11-/m0/s1
InChIKeySQVRNKJHWKZAKO-PFQGKNLYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassCarbohydrates
Main ClassMonosaccharides
Sub ClassSugar acids
Pubchem CID445063
ChEBI ID45744
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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